[(1S)-2-(benzylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl] thiophene-2-carboxylate

C22H21NO5S — CID 1470241

IUPAC[(1S)-2-(benzylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl] thiophene-2-carboxylate
SMILESCOc1ccc([C@H](OC(=O)c2cccs2)C(=O)NCc2ccccc2)cc1OC
InChIInChI=1S/C22H21NO5S/c1-26-17-11-10-16(13-18(17)27-2)20(28-22(25)19-9-6-12-29-19)21(24)23-14-15-7-4-3-5-8-15/h3-13,20H,14H2,1-2H3,(H,23,24)/t20-/m0/s1
InChIKeyQAALPSJVOPCZQH-FQEVSTJZSA-N
MW411.48 g/mol
LogP3.98
Rot. Bonds8

About [(1S)-2-(benzylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl] thiophene-2-carboxylate

[(1S)-2-(benzylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl] thiophene-2-carboxylate (PubChem CID 1470241) has the molecular formula C22H21NO5S and a molecular weight of 411.48 g/mol. Its IUPAC name is [(1S)-2-(benzylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl] thiophene-2-carboxylate.

Molecular Properties

Compound Name[(1S)-2-(benzylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl] thiophene-2-carboxylate
PubChem CID1470241
Molecular FormulaC22H21NO5S
Molecular Weight411.48 g/mol
Exact Mass411.11
IUPAC Name[(1S)-2-(benzylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl] thiophene-2-carboxylate
SMILESCOc1ccc([C@H](OC(=O)c2cccs2)C(=O)NCc2ccccc2)cc1OC
InChIInChI=1S/C22H21NO5S/c1-26-17-11-10-16(13-18(17)27-2)20(28-22(25)19-9-6-12-29-19)21(24)23-14-15-7-4-3-5-8-15/h3-13,20H,14H2,1-2H3,(H,23,24)/t20-/m0/s1
InChIKeyQAALPSJVOPCZQH-FQEVSTJZSA-N
XLogP3.98
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(1S)-2-[(4-methylphenyl)methylamino]-2-oxo-1-phenylethyl] thiophene-2-carboxylate
CID 51686573
[(1R)-1-(4-methoxyphenyl)-2-oxo-2-(2-phenylethylamino)ethyl] thiophene-2-carboxylate
CID 7404259
[2-[(4-methoxyphenyl)methylamino]-2-oxo-1-quinolin-6-ylethyl] thiophene-2-carboxylate
CID 43814239
[(1R)-2-(benzylamino)-1-(2-fluorophenyl)-2-oxoethyl] thiophene-2-carboxylate
CID 1470265
[2-(2-methoxyethylamino)-2-oxo-1-phenylethyl] thiophene-2-carboxylate
CID 654711
[1-(4-ethoxyphenyl)-2-[(4-methylphenyl)methylamino]-2-oxoethyl] thiophene-2-carboxylate
CID 3227610
[1-(benzylcarbamoylamino)-1-oxopropan-2-yl] thiophene-2-carboxylate
CID 46619463
N-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-phenylpropanamide
CID 110355750
[(1S)-1-(2-fluorophenyl)-2-[(4-fluorophenyl)methylamino]-2-oxoethyl] thiophene-2-carboxylate
CID 1470267
[(2S)-1-[(4-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl] thiophene-2-carboxylate
CID 1470123
[(2R)-1-[(4-methylphenyl)methylamino]-1-oxobutan-2-yl] thiophene-2-carboxylate
CID 1431759
N-benzyl-2-(4-methoxyphenyl)-3-thiophen-2-ylpropanamide
CID 110296909

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-(benzylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl] thiophene-2-carboxylate?
The IUPAC name of [(1S)-2-(benzylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl] thiophene-2-carboxylate (CID 1470241) is [(1S)-2-(benzylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl] thiophene-2-carboxylate.
What is the SMILES notation for [(1S)-2-(benzylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl] thiophene-2-carboxylate?
The canonical SMILES for [(1S)-2-(benzylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl] thiophene-2-carboxylate is COc1ccc([C@H](OC(=O)c2cccs2)C(=O)NCc2ccccc2)cc1OC.
What is the InChIKey of [(1S)-2-(benzylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl] thiophene-2-carboxylate?
The InChIKey is QAALPSJVOPCZQH-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H21NO5S/c1-26-17-11-10-16(13-18(17)27-2)20(28-22(25)19-9-6-12-29-19)21(24)23-14-15-7-4-3-5-8-15/h3-13,20H,14H2,1-2H3,(H,23,24)/t20-/m0/s1.
What are the key properties of [(1S)-2-(benzylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl] thiophene-2-carboxylate?
[(1S)-2-(benzylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl] thiophene-2-carboxylate has a molecular weight of 411.48 g/mol, XLogP of 3.98, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-(benzylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl] thiophene-2-carboxylate is sourced from PubChem (CID 1470241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).